MMsINC Database Search


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MMsINC code: MMs02726347

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1cn(nc1-c1ccccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H21N3O/c1-18-12-14-20(15-13-18)24(28)25-16-21-17-27(22-10-6-3-7-11-22)26-23(21)19-8-4-2-5-9-19/h2-15,17H,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4987 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.32192	SlogP: 5.04412	Reactive groups: 0

Topological Properties
Globularity: 0.0952617	Sterimol/B1: 2.28032	Sterimol/B2: 3.42434	Sterimol/B3: 6.22997
Sterimol/B4: 9.23093	Sterimol/L: 18.0405

Surface and Volume Properties
Accessible surface: 659.512	Positive charged surface: 350.077	Negative charged surface: 309.436	Volume: 373.5
Hydrophobic surface: 589.542	Hydrophilic surface: 69.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.